(3R,8S,9S,10R,11S,12S,13S,14R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12,14-triol
| Internal ID | 37e0ed47-7f56-4405-b150-22105c39d327 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (3R,8S,9S,10R,11S,12S,13S,14R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12,14-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C42H70O15/c1-19(43)25-13-15-42(48)26-11-10-23-16-24(12-14-40(23,5)31(26)33(45)38(47)41(25,42)6)55-29-17-27(49-7)35(21(3)52-29)56-30-18-28(50-8)36(22(4)53-30)57-39-34(46)37(51-9)32(44)20(2)54-39/h10,19-22,24-39,43-48H,11-18H2,1-9H3/t19-,20-,21-,22-,24-,25+,26+,27+,28+,29+,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,40+,41+,42-/m1/s1 |
| InChI Key | ITPJPPQJMRCTTO-HGLKLXJESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C42H70O15 |
| Molecular Weight | 815.00 g/mol |
| Exact Mass | 814.47147152 g/mol |
| Topological Polar Surface Area (TPSA) | 204.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (3R,8S,9S,10R,11S,12S,13S,14R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12,14-triol](https://plantaedb.com/storage/docs/compounds/2023/11/f18f51c0-85da-11ee-98b9-8fbf99b8d86f.jpg "2D Structure of (3R,8S,9S,10R,11S,12S,13S,14R,17R)-3-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-11,12,14-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.62% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.12% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.51% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.96% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.03% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.28% | 95.93% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 86.59% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.84% | 86.33% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 85.61% | 92.78% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.08% | 94.97% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.99% | 94.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.88% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.74% | 97.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.80% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.17% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.67% | 95.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.46% | 92.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.44% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163193031 |
| LOTUS | LTS0230195 |
| wikiData | Q105120204 |